
 CHEMBL3220051

 64 66  0  0  0  0  0  0  0  0999 V2000
   11.6758   -6.7190   -4.7348 C   0  0  0  0  0
   12.2067   -7.7510   -4.4303 C   0  0  0  0  0
   12.8637   -9.0093   -4.0335 C   0  0  0  0  0
   14.3731   -8.8477   -3.8515 C   0  0  0  0  0
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   15.0169   -7.1221   -1.9142 C   0  0  0  0  0
   15.4132   -6.1195   -0.9750 C   0  0  0  0  0
   14.4597   -5.4569   -0.1951 C   0  0  0  0  0
   14.8456   -4.4380    0.6922 C   0  0  0  0  0
   16.2033   -4.0871    0.7660 C   0  0  0  0  0
   17.1554   -4.7533   -0.0076 C   0  0  0  0  0
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   12.7983   -4.5195    1.9922 O   0  0  0  0  0
   11.8074   -3.6949    2.5515 N   0  0  0  0  0
   10.5802   -4.3161    2.6858 C   0  0  0  0  0
    9.8675   -3.9838    3.7230 N   0  0  0  0  0
    8.6366   -4.5534    3.9328 C   0  0  0  0  0
    7.9555   -4.2324    4.9040 O   0  0  0  0  0
    8.1528   -5.4751    2.9979 N   0  0  0  0  0
    8.9026   -5.8260    1.8968 C   0  0  0  0  0
   10.1035   -5.2942    1.6819 C   0  0  0  0  0
    6.8481   -6.0806    3.2713 C   0  0  0  0  0
    5.6299   -5.2800    2.7594 C   0  0  0  0  0
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    5.6701   -7.4025    1.7182 C   0  0  0  0  0
    6.7709   -7.3886    2.6548 O   0  0  0  0  0
    4.5282   -8.2258    2.3266 C   0  0  0  0  0
    3.3921   -8.2794    1.4897 O   0  0  0  0  0
    3.3359   -9.4029    0.3510 P   0  0  0  0  0
    4.5718   -9.5392   -0.4718 O   0  0  0  0  0
    3.0438  -10.7369    1.1897 O   0  0  0  0  0
    1.9816   -9.1383   -0.4228 O   0  0  0  0  0
    1.7683   -7.8891   -1.3725 P   0  0  0  0  0
    2.6278   -7.7868   -2.5838 O   0  0  0  0  0
    0.2145   -7.9860   -1.7480 O   0  0  0  0  0
    1.7781   -6.5998   -0.4346 O   0  0  0  0  0
    4.0428   -5.6691    0.9197 O   0  0  0  0  0
    5.7590   -3.8736    2.5962 O   0  0  0  0  0
   11.2100   -5.7961   -4.9960 H   0  0  0  0  0
   12.6815   -9.7643   -4.8073 H   0  0  0  0  0
   12.4105   -9.3845   -3.1083 H   0  0  0  0  0
   14.8263   -8.4888   -4.7844 H   0  0  0  0  0
   14.8129   -9.8302   -3.6436 H   0  0  0  0  0
   13.4097   -5.7263   -0.2896 H   0  0  0  0  0
   16.5311   -3.2838    1.4227 H   0  0  0  0  0
   18.2036   -4.4723    0.0554 H   0  0  0  0  0
   17.5052   -6.2750   -1.4861 H   0  0  0  0  0
   13.3876   -2.8907    0.8299 H   0  0  0  0  0
   14.3087   -3.1643    2.3368 H   0  0  0  0  0
   12.0854   -3.2661    3.4341 H   0  0  0  0  0
    8.4993   -6.5662    1.2130 H   0  0  0  0  0
   10.7291   -5.5499    0.8388 H   0  0  0  0  0
    6.7555   -6.2354    4.3529 H   0  0  0  0  0
    4.7736   -5.4428    3.4254 H   0  0  0  0  0
    6.0579   -5.5465    0.6737 H   0  0  0  0  0
    6.0149   -7.8881    0.8008 H   0  0  0  0  0
    4.2189   -7.8008    3.2877 H   0  0  0  0  0
    4.8794   -9.2394    2.5537 H   0  0  0  0  0
    3.3537  -11.5233    0.7045 H   0  0  0  0  0
    0.0005   -7.3979   -2.4929 H   0  0  0  0  0
    2.6712   -6.3294   -0.1177 H   0  0  0  0  0
    3.8586   -4.7407    1.1826 H   0  0  0  0  0
    6.7056   -3.6559    2.5185 H   0  0  0  0  0
  1  2  3  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  4 44  1  0  0  0
  5  6  3  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
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 30 33  1  0  0  0
 30 32  1  0  0  0
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 32 60  1  0  0  0
 33 34  1  0  0  0
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 34 36  1  0  0  0
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 39 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3220051

>  <PubChem CID>
90666794

>  <Formula>
C22H25N3O12P2

>  <Molecular Weight>
585.399000

>  <IUPAC Name>
[(2R,3S,4R,5R)-5-[4-[(3-hexa-1,5-diynylphenyl)methoxyamino]-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

>  <XlogP>
-2.2

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
C#CCCC#CC1=CC(=CC=C1)CONC2=NC(=O)N(C=C2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O

>  <Isomeric SMILES>
C#CCCC#CC1=CC(=CC=C1)CONC2=NC(=O)N(C=C2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O

>  <InChI Std. ID>
InChI=1S/C22H25N3O12P2/c1-2-3-4-5-7-15-8-6-9-16(12-15)13-34-24-18-10-11-25(22(28)23-18)21-20(27)19(26)17(36-21)14-35-39(32,33)37-38(29,30)31/h1,6,8-12,17,19-21,26-27H,3-4,13-14H2,(H,32,33)(H,23,24,28)(H2,29,30,31)/t17-,19-,20-,21-/m1/s1

>  <InChI Key>
HBDLPKDBEOEVAO-CWJKEVGVSA-N

